4-[4-[4-[[2,6-difluoro-4-(5-pentyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorophenyl]-2-fluorobenzonitrile

C35H28F7NO3 — CID 59328029

About 4-[4-[4-[[2,6-difluoro-4-(5-pentyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorophenyl]-2-fluorobenzonitrile

4-[4-[4-[[2,6-difluoro-4-(5-pentyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorophenyl]-2-fluorobenzonitrile (PubChem CID 59328029) has the molecular formula C35H28F7NO3 and a molecular weight of 643.60 g/mol. Its IUPAC name is 4-[4-[4-[[2,6-difluoro-4-(5-pentyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorophenyl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[4-[4-[[2,6-difluoro-4-(5-pentyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorophenyl]-2-fluorobenzonitrile
• PubChem CID: 59328029
• Molecular Formula: C35H28F7NO3
• Molecular Weight: 643.60 g/mol
• Exact Mass: 643.20
• IUPAC Name: 4-[4-[4-[[2,6-difluoro-4-(5-pentyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorophenyl]-2-fluorobenzonitrile
• SMILES: CCCCCC1COC(c2cc(F)c(C(F)(F)Oc3ccc(-c4ccc(-c5ccc(C#N)c(F)c5)c(F)c4)c(F)c3)c(F)c2)OC1
• InChI: InChI=1S/C35H28F7NO3/c1-2-3-4-5-20-18-44-34(45-19-20)24-14-31(39)33(32(40)15-24)35(41,42)46-25-9-11-27(30(38)16-25)22-8-10-26(29(37)13-22)21-6-7-23(17-43)28(36)12-21/h6-16,20,34H,2-5,18-19H2,1H3
• InChIKey: KKBLJNSIZHQMPD-UHFFFAOYSA-N
• XLogP: 9.96
• TPSA: 51.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.60
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[[2,6-difluoro-4-(5-pentyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorophenyl]-2-fluorobenzonitrile?

The IUPAC name of 4-[4-[4-[[2,6-difluoro-4-(5-pentyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorophenyl]-2-fluorobenzonitrile (CID 59328029) is 4-[4-[4-[[2,6-difluoro-4-(5-pentyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorophenyl]-2-fluorobenzonitrile.

What is the SMILES notation for 4-[4-[4-[[2,6-difluoro-4-(5-pentyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorophenyl]-2-fluorobenzonitrile?

The canonical SMILES for 4-[4-[4-[[2,6-difluoro-4-(5-pentyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorophenyl]-2-fluorobenzonitrile is CCCCCC1COC(c2cc(F)c(C(F)(F)Oc3ccc(-c4ccc(-c5ccc(C#N)c(F)c5)c(F)c4)c(F)c3)c(F)c2)OC1.

What is the InChIKey of 4-[4-[4-[[2,6-difluoro-4-(5-pentyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorophenyl]-2-fluorobenzonitrile?

The InChIKey is KKBLJNSIZHQMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28F7NO3/c1-2-3-4-5-20-18-44-34(45-19-20)24-14-31(39)33(32(40)15-24)35(41,42)46-25-9-11-27(30(38)16-25)22-8-10-26(29(37)13-22)21-6-7-23(17-43)28(36)12-21/h6-16,20,34H,2-5,18-19H2,1H3.

What are the key properties of 4-[4-[4-[[2,6-difluoro-4-(5-pentyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorophenyl]-2-fluorobenzonitrile?

4-[4-[4-[[2,6-difluoro-4-(5-pentyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorophenyl]-2-fluorobenzonitrile has a molecular weight of 643.60 g/mol, XLogP of 9.96, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[[2,6-difluoro-4-(5-pentyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorophenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 59328029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).